tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate

C26H34ClF3NO6PS — CID 58022585

IUPACtert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34ClF3NO6PS/c1-24(2,3)37-23(32)31-25(4,17-36-38(33,34-5)35-6)14-8-9-18-12-13-21(16-22(18)27)39-20-11-7-10-19(15-20)26(28,29)30/h7,10-13,15-16H,8-9,14,17H2,1-6H3,(H,31,32)/t25-/m1/s1
InChIKeyMAMIZIYLFGJBFT-RUZDIDTESA-N
MW612.05 g/mol
LogP8.53
Rot. Bonds12

About tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate (PubChem CID 58022585) has the molecular formula C26H34ClF3NO6PS and a molecular weight of 612.05 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
PubChem CID58022585
Molecular FormulaC26H34ClF3NO6PS
Molecular Weight612.05 g/mol
Exact Mass611.15
IUPAC Nametert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
SMILESCOP(=O)(OC)OC[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34ClF3NO6PS/c1-24(2,3)37-23(32)31-25(4,17-36-38(33,34-5)35-6)14-8-9-18-12-13-21(16-22(18)27)39-20-11-7-10-19(15-20)26(28,29)30/h7,10-13,15-16H,8-9,14,17H2,1-6H3,(H,31,32)/t25-/m1/s1
InChIKeyMAMIZIYLFGJBFT-RUZDIDTESA-N
XLogP8.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.05
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate (CID 58022585) is tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate is COP(=O)(OC)OC[C@@](C)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
The InChIKey is MAMIZIYLFGJBFT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H34ClF3NO6PS/c1-24(2,3)37-23(32)31-25(4,17-36-38(33,34-5)35-6)14-8-9-18-12-13-21(16-22(18)27)39-20-11-7-10-19(15-20)26(28,29)30/h7,10-13,15-16H,8-9,14,17H2,1-6H3,(H,31,32)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate has a molecular weight of 612.05 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 58022585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).